2-(3-aminopropanamido)-3-methylpentanoic acid

• ChemBase ID: 102274
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CCC(C)C(NC(=O)CCN)C(=O)O
• Canonical SMILES: NCCC(=O)NC(C(CC)C)C(=O)O
• InChI: InChI=1S/C9H18N2O3/c1-3-6(2)8(9(13)14)11-7(12)4-5-10/h6,8H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: GGUBVMQYYFJPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropanamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(3-aminopropanamido)-3-methylpentanoic acid
• Synonyms: β-ALA-ILE

Database IDs

• PubChem SID: 162105664
• PubChem CID: 433595

CALCULATED PROPERTIES

• Acid pKa: 3.957004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3872218
• LogD (pH = 7.4): -2.384768
• Log P: -2.3803625
• Molar Refractivity: 51.5968 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100933

Crystalline